BALL::SolventDescriptor Class Reference

#include <BALL/SOLVATION/solventDescriptor.h>

Public Member Functions
Constructors and destructor
	SolventDescriptor ()
	SolventDescriptor (const SolventDescriptor &solvent)
	SolventDescriptor (const String &name, float number_density, const std::vector< SolventAtomDescriptor > &atom_list)
virtual	~SolventDescriptor ()
Assignment
const SolventDescriptor &	operator= (const SolventDescriptor &descriptor)
void	clear ()
Accessors
void	setName (const String &name)
const String &	getName () const
void	setNumberDensity (float number_density)
float	getNumberDensity () const
void	setSolventAtomDescriptorList (const std::vector< SolventAtomDescriptor > &solvent_atoms)
const std::vector < SolventAtomDescriptor > &	getSolventAtomDescriptorList () const
std::vector < SolventAtomDescriptor > &	getSolventAtomDescriptorList ()
Size	getNumberOfAtomTypes () const
const SolventAtomDescriptor &	getAtomDescriptor (Position index) const throw (Exception::IndexOverflow)
SolventAtomDescriptor &	getAtomDescriptor (Position index) throw (Exception::IndexOverflow)
Predicates
bool	isValid () const
bool	operator== (const SolventDescriptor &descriptor) const

Protected Attributes
String	name_
float	number_density_
std::vector < SolventAtomDescriptor >	solvent_atoms_
bool	valid_

Detailed Description

Solvent Description. The calculation of van-der-Waals energies requires information about the solvent which is stored in this structure.

Definition at line 62 of file solventDescriptor.h.

Constructor & Destructor Documentation

BALL::SolventDescriptor::SolventDescriptor

(

)

Default constructor

BALL::SolventDescriptor::SolventDescriptor

(

const SolventDescriptor &

solvent

)

Copy constructor

BALL::SolventDescriptor::SolventDescriptor	(	const String &	name,
		float	number_density,
		const std::vector< SolventAtomDescriptor > &	atom_list
	)

Detailed constructor

virtual BALL::SolventDescriptor::~SolventDescriptor ( )

virtual

Destructor

Member Function Documentation

void BALL::SolventDescriptor::clear

(

)

Clear function

const SolventAtomDescriptor& BALL::SolventDescriptor::getAtomDescriptor

(

Position

index

)

const throw (Exception::IndexOverflow)

Get atom decriptions by index

SolventAtomDescriptor& BALL::SolventDescriptor::getAtomDescriptor

(

Position

index

)

throw (Exception::IndexOverflow)

Get atom decriptions by index

const String& BALL::SolventDescriptor::getName

(

)

const

Get the name

float BALL::SolventDescriptor::getNumberDensity

(

)

const

Get the number density of this solvent (in $ A^{-3}$)

Size BALL::SolventDescriptor::getNumberOfAtomTypes

(

)

const

Get the number of different atom types within a solvent molecule

const std::vector<SolventAtomDescriptor>& BALL::SolventDescriptor::getSolventAtomDescriptorList

(

)

const

Get the list of atom descriptors

std::vector<SolventAtomDescriptor>& BALL::SolventDescriptor::getSolventAtomDescriptorList

(

)

Get the list of atom descriptors

bool BALL::SolventDescriptor::isValid

(

)

const

Validity

const SolventDescriptor& BALL::SolventDescriptor::operator=

(

const SolventDescriptor &

descriptor

)

Assignment operator

bool BALL::SolventDescriptor::operator==

(

const SolventDescriptor &

descriptor

)

const

Equality operator

void BALL::SolventDescriptor::setName

(

const String &

name

)

Set the name

void BALL::SolventDescriptor::setNumberDensity

(

float

number_density

)

Set the number density

void BALL::SolventDescriptor::setSolventAtomDescriptorList

(

const std::vector< SolventAtomDescriptor > &

solvent_atoms

)

Set the list of solvent atom descriptors

Member Data Documentation

String BALL::SolventDescriptor::name_

protected

Definition at line 170 of file solventDescriptor.h.

float BALL::SolventDescriptor::number_density_

protected

Definition at line 174 of file solventDescriptor.h.

std::vector<SolventAtomDescriptor> BALL::SolventDescriptor::solvent_atoms_

protected

Definition at line 178 of file solventDescriptor.h.

bool BALL::SolventDescriptor::valid_

protected

Definition at line 182 of file solventDescriptor.h.